PubChemLite - Cmi-392 (C31H37ClN2O8S)

Structural Information

Molecular Formula

SMILES

CN(C(=O)NCC1=C(C(=CC(=C1)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C31H37ClN2O8S/c1-34(36)31(35)33-18-21-14-19(15-26(37-2)29(21)41-12-13-43-23-8-6-22(32)7-9-23)24-10-11-25(42-24)20-16-27(38-3)30(40-5)28(17-20)39-4/h6-9,14-17,24-25,36H,10-13,18H2,1-5H3,(H,33,35)/t24-,25-/m0/s1

InChIKey

LZVBMKDVEPGGFK-DQEYMECFSA-N

Compound name

3-[[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]methyl]-1-hydroxy-1-methylurea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	633.20318	252.3
[M+Na]+	655.18512	262.7
[M+NH4]+	650.22972	256.1
[M+K]+	671.15906	256.6
[M-H]-	631.18862	259.9
[M+Na-2H]-	653.17057	256.9
[M]+	632.19535	256.5
[M]-	632.19645	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.20318

252.3

[M+Na]+

655.18512

262.7

[M+NH4]+

650.22972

256.1

[M+K]+

671.15906

256.6

[M-H]-

631.18862

259.9

[M+Na-2H]-

653.17057

256.9

[M]+

632.19535

256.5

[M]-

632.19645

256.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cmi-392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe